USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 CYS SG : rot -82:sc= 0.341 USER MOD Set 1.2: A 42 CYS SG : rot 128:sc= 1.1 USER MOD Set 1.3: A 69 CYS SG : rot -122:sc= 2.32 USER MOD Set 1.4: A 72 CYS SG : rot 178:sc= 0.699 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.91 X(o=-0.91,f=-0.64) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.104 USER MOD Single : A 41 SER OG : rot 110:sc= -0.635 USER MOD Single : A 46 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-3.5) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 110:sc= -0.105 USER MOD Single : A 57 ASN : amide:sc= -1.67! C(o=-1.7!,f=-9.4!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN :FLIP amide:sc= -5.82! C(o=-7.1!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -8.262 -4.473 14.843 1.00 0.00 N ATOM 132 CA ASP A 9 -8.095 -4.926 13.455 1.00 0.00 C ATOM 133 C ASP A 9 -9.373 -4.679 12.624 1.00 0.00 C ATOM 134 O ASP A 9 -9.311 -4.595 11.396 1.00 0.00 O ATOM 135 CB ASP A 9 -7.698 -6.416 13.442 1.00 0.00 C ATOM 136 CG ASP A 9 -6.607 -6.756 14.466 1.00 0.00 C ATOM 137 OD1 ASP A 9 -5.716 -5.900 14.660 1.00 0.00 O ATOM 138 OD2 ASP A 9 -6.679 -7.866 15.039 1.00 0.00 O ATOM 0 HA ASP A 9 -7.298 -4.345 12.991 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.580 -7.023 13.645 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.349 -6.684 12.445 1.00 0.00 H new ATOM 143 N ASP A 10 -10.529 -4.543 13.300 1.00 0.00 N ATOM 144 CA ASP A 10 -11.784 -4.010 12.747 1.00 0.00 C ATOM 145 C ASP A 10 -11.530 -2.734 11.918 1.00 0.00 C ATOM 146 O ASP A 10 -11.539 -2.749 10.681 1.00 0.00 O ATOM 147 CB ASP A 10 -12.778 -3.752 13.903 1.00 0.00 C ATOM 148 CG ASP A 10 -13.205 -5.029 14.633 1.00 0.00 C ATOM 149 OD1 ASP A 10 -12.530 -6.062 14.425 1.00 0.00 O ATOM 150 OD2 ASP A 10 -14.196 -4.954 15.394 1.00 0.00 O ATOM 0 H ASP A 10 -10.616 -4.811 14.280 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.219 -4.743 12.067 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.322 -3.068 14.619 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.664 -3.255 13.507 1.00 0.00 H new ATOM 155 N GLN A 11 -11.317 -1.591 12.609 1.00 0.00 N ATOM 156 CA GLN A 11 -11.282 -0.255 11.995 1.00 0.00 C ATOM 157 C GLN A 11 -9.935 -0.025 11.278 1.00 0.00 C ATOM 158 O GLN A 11 -9.834 0.856 10.424 1.00 0.00 O ATOM 159 CB GLN A 11 -11.532 0.832 13.064 1.00 0.00 C ATOM 160 CG GLN A 11 -12.241 0.332 14.335 1.00 0.00 C ATOM 161 CD GLN A 11 -13.503 1.119 14.719 1.00 0.00 C ATOM 162 OE1 GLN A 11 -14.542 0.959 14.081 1.00 0.00 O ATOM 163 NE2 GLN A 11 -13.433 1.975 15.743 1.00 0.00 N ATOM 0 H GLN A 11 -11.164 -1.576 13.617 1.00 0.00 H new ATOM 0 HA GLN A 11 -12.076 -0.191 11.251 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.575 1.271 13.347 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -12.130 1.628 12.620 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -12.511 -0.715 14.196 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -11.537 0.372 15.167 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.558 2.088 16.255 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.255 2.516 16.013 1.00 0.00 H new ATOM 172 N ARG A 12 -8.905 -0.832 11.605 1.00 0.00 N ATOM 173 CA ARG A 12 -7.716 -1.050 10.767 1.00 0.00 C ATOM 174 C ARG A 12 -8.142 -1.239 9.289 1.00 0.00 C ATOM 175 O ARG A 12 -7.750 -0.507 8.384 1.00 0.00 O ATOM 176 CB ARG A 12 -6.949 -2.292 11.257 1.00 0.00 C ATOM 177 CG ARG A 12 -5.936 -2.021 12.378 1.00 0.00 C ATOM 178 CD ARG A 12 -4.711 -1.248 11.876 1.00 0.00 C ATOM 179 NE ARG A 12 -3.919 -0.730 13.003 1.00 0.00 N ATOM 180 CZ ARG A 12 -3.944 0.531 13.471 1.00 0.00 C ATOM 181 NH1 ARG A 12 -4.830 1.431 13.015 1.00 0.00 N ATOM 182 NH2 ARG A 12 -3.063 0.899 14.413 1.00 0.00 N ATOM 0 H ARG A 12 -8.880 -1.360 12.478 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.064 -0.180 10.840 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.669 -3.032 11.608 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.424 -2.735 10.411 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.420 -1.455 13.174 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.614 -2.968 12.811 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.092 -1.900 11.260 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.032 -0.422 11.242 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.295 -1.386 13.472 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.504 1.165 12.298 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.829 2.381 13.386 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.384 0.225 14.767 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.072 1.852 14.775 1.00 0.00 H new ATOM 196 N TRP A 13 -9.010 -2.270 9.087 1.00 0.00 N ATOM 197 CA TRP A 13 -9.627 -2.569 7.790 1.00 0.00 C ATOM 198 C TRP A 13 -10.649 -1.489 7.380 1.00 0.00 C ATOM 199 O TRP A 13 -10.951 -1.356 6.190 1.00 0.00 O ATOM 200 CB TRP A 13 -10.287 -3.969 7.790 1.00 0.00 C ATOM 201 CG TRP A 13 -10.506 -4.524 6.406 1.00 0.00 C ATOM 202 CD1 TRP A 13 -11.698 -4.770 5.815 1.00 0.00 C ATOM 203 CD2 TRP A 13 -9.492 -4.822 5.395 1.00 0.00 C ATOM 204 NE1 TRP A 13 -11.505 -5.176 4.511 1.00 0.00 N ATOM 205 CE2 TRP A 13 -10.163 -5.219 4.193 1.00 0.00 C ATOM 206 CE3 TRP A 13 -8.076 -4.799 5.366 1.00 0.00 C ATOM 207 CZ2 TRP A 13 -9.462 -5.537 3.016 1.00 0.00 C ATOM 208 CZ3 TRP A 13 -7.361 -5.207 4.215 1.00 0.00 C ATOM 209 CH2 TRP A 13 -8.052 -5.579 3.044 1.00 0.00 C ATOM 0 H TRP A 13 -9.293 -2.910 9.829 1.00 0.00 H new ATOM 0 HA TRP A 13 -8.827 -2.568 7.050 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.660 -4.659 8.356 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -11.245 -3.912 8.307 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -12.660 -4.664 6.294 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -12.258 -5.414 3.865 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -7.533 -4.464 6.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.997 -5.747 2.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -6.281 -5.233 4.234 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -7.503 -5.896 2.170 1.00 0.00 H new ATOM 220 N GLN A 14 -11.173 -0.698 8.345 1.00 0.00 N ATOM 221 CA GLN A 14 -11.950 0.523 8.050 1.00 0.00 C ATOM 222 C GLN A 14 -11.079 1.546 7.289 1.00 0.00 C ATOM 223 O GLN A 14 -11.427 1.943 6.172 1.00 0.00 O ATOM 224 CB GLN A 14 -12.516 1.119 9.356 1.00 0.00 C ATOM 225 CG GLN A 14 -13.725 2.051 9.135 1.00 0.00 C ATOM 226 CD GLN A 14 -13.585 3.457 9.740 1.00 0.00 C ATOM 227 OE1 GLN A 14 -12.628 4.162 9.426 1.00 0.00 O ATOM 228 NE2 GLN A 14 -14.511 3.881 10.606 1.00 0.00 N ATOM 0 H GLN A 14 -11.069 -0.888 9.342 1.00 0.00 H new ATOM 0 HA GLN A 14 -12.791 0.265 7.407 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -12.811 0.306 10.019 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -11.728 1.674 9.864 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -13.897 2.149 8.063 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -14.611 1.577 9.558 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -15.296 3.277 10.850 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -14.433 4.809 11.023 1.00 0.00 H new ATOM 237 N SER A 15 -9.958 1.989 7.891 1.00 0.00 N ATOM 238 CA SER A 15 -8.979 2.909 7.282 1.00 0.00 C ATOM 239 C SER A 15 -8.425 2.379 5.934 1.00 0.00 C ATOM 240 O SER A 15 -8.065 3.161 5.055 1.00 0.00 O ATOM 241 CB SER A 15 -7.839 3.199 8.275 1.00 0.00 C ATOM 242 OG SER A 15 -7.509 4.574 8.310 1.00 0.00 O ATOM 0 H SER A 15 -9.702 1.710 8.838 1.00 0.00 H new ATOM 0 HA SER A 15 -9.499 3.840 7.056 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.133 2.870 9.272 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.958 2.621 7.996 1.00 0.00 H new ATOM 0 HG SER A 15 -6.783 4.720 8.952 1.00 0.00 H new ATOM 248 N VAL A 16 -8.385 1.037 5.797 1.00 0.00 N ATOM 249 CA VAL A 16 -7.825 0.294 4.660 1.00 0.00 C ATOM 250 C VAL A 16 -8.910 0.057 3.587 1.00 0.00 C ATOM 251 O VAL A 16 -8.589 -0.021 2.395 1.00 0.00 O ATOM 252 CB VAL A 16 -7.211 -1.044 5.150 1.00 0.00 C ATOM 253 CG1 VAL A 16 -7.204 -2.120 4.048 1.00 0.00 C ATOM 254 CG2 VAL A 16 -5.764 -0.875 5.652 1.00 0.00 C ATOM 0 H VAL A 16 -8.762 0.417 6.514 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.030 0.884 4.204 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.850 -1.363 5.973 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.765 -3.038 4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.226 -2.316 3.724 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.616 -1.769 3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.379 -1.839 5.984 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.140 -0.494 4.843 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.748 -0.172 6.485 1.00 0.00 H new ATOM 264 N LEU A 17 -10.187 -0.069 3.994 1.00 0.00 N ATOM 265 CA LEU A 17 -11.366 -0.117 3.117 1.00 0.00 C ATOM 266 C LEU A 17 -11.671 1.278 2.527 1.00 0.00 C ATOM 267 O LEU A 17 -12.029 1.398 1.355 1.00 0.00 O ATOM 268 CB LEU A 17 -12.592 -0.619 3.910 1.00 0.00 C ATOM 269 CG LEU A 17 -12.788 -2.150 3.938 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.265 -2.464 4.224 1.00 0.00 C ATOM 271 CD2 LEU A 17 -12.384 -2.816 2.612 1.00 0.00 C ATOM 0 H LEU A 17 -10.432 -0.143 4.981 1.00 0.00 H new ATOM 0 HA LEU A 17 -11.153 -0.804 2.298 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -12.509 -0.263 4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.487 -0.164 3.486 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.144 -2.550 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.410 -3.544 4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.547 -2.041 5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.887 -2.030 3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.541 -3.892 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.993 -2.413 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.332 -2.615 2.410 1.00 0.00 H new ATOM 283 N ALA A 18 -11.504 2.331 3.353 1.00 0.00 N ATOM 284 CA ALA A 18 -11.562 3.745 2.960 1.00 0.00 C ATOM 285 C ALA A 18 -10.557 4.025 1.815 1.00 0.00 C ATOM 286 O ALA A 18 -10.687 5.005 1.083 1.00 0.00 O ATOM 287 CB ALA A 18 -11.269 4.645 4.171 1.00 0.00 C ATOM 0 H ALA A 18 -11.318 2.210 4.349 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.566 3.969 2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.315 5.691 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.010 4.461 4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.274 4.423 4.557 1.00 0.00 H new ATOM 293 N ARG A 19 -9.545 3.135 1.693 1.00 0.00 N ATOM 294 CA ARG A 19 -8.522 3.134 0.640 1.00 0.00 C ATOM 295 C ARG A 19 -7.420 4.175 0.935 1.00 0.00 C ATOM 296 O ARG A 19 -6.872 4.779 0.013 1.00 0.00 O ATOM 297 CB ARG A 19 -9.175 3.365 -0.738 1.00 0.00 C ATOM 298 CG ARG A 19 -8.392 2.713 -1.891 1.00 0.00 C ATOM 299 CD ARG A 19 -8.497 3.559 -3.167 1.00 0.00 C ATOM 300 NE ARG A 19 -9.576 3.082 -4.045 1.00 0.00 N ATOM 301 CZ ARG A 19 -9.531 3.040 -5.391 1.00 0.00 C ATOM 302 NH1 ARG A 19 -8.449 3.455 -6.069 1.00 0.00 N ATOM 303 NH2 ARG A 19 -10.589 2.573 -6.070 1.00 0.00 N ATOM 0 H ARG A 19 -9.420 2.370 2.356 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.040 2.157 0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.190 2.967 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.255 4.437 -0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.345 2.601 -1.608 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.780 1.712 -2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.678 4.600 -2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.549 3.528 -3.704 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.432 2.755 -3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.637 3.812 -5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.439 3.413 -7.088 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.417 2.254 -5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.565 2.537 -7.089 1.00 0.00 H new ATOM 317 N ASP A 20 -7.124 4.400 2.230 1.00 0.00 N ATOM 318 CA ASP A 20 -6.383 5.567 2.732 1.00 0.00 C ATOM 319 C ASP A 20 -4.957 5.607 2.121 1.00 0.00 C ATOM 320 O ASP A 20 -4.182 4.676 2.346 1.00 0.00 O ATOM 321 CB ASP A 20 -6.339 5.518 4.275 1.00 0.00 C ATOM 322 CG ASP A 20 -5.764 6.786 4.916 1.00 0.00 C ATOM 323 OD1 ASP A 20 -4.923 7.433 4.254 1.00 0.00 O ATOM 324 OD2 ASP A 20 -6.167 7.085 6.063 1.00 0.00 O ATOM 0 H ASP A 20 -7.402 3.758 2.972 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.891 6.483 2.430 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.348 5.356 4.653 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.741 4.661 4.586 1.00 0.00 H new ATOM 329 N PRO A 21 -4.583 6.682 1.387 1.00 0.00 N ATOM 330 CA PRO A 21 -3.259 6.869 0.778 1.00 0.00 C ATOM 331 C PRO A 21 -2.199 7.345 1.810 1.00 0.00 C ATOM 332 O PRO A 21 -1.118 6.789 1.976 1.00 0.00 O ATOM 333 CB PRO A 21 -3.469 7.969 -0.277 1.00 0.00 C ATOM 334 CG PRO A 21 -4.590 8.844 0.295 1.00 0.00 C ATOM 335 CD PRO A 21 -5.407 7.870 1.144 1.00 0.00 C ATOM 0 HA PRO A 21 -2.886 5.931 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.558 8.546 -0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.750 7.545 -1.241 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.193 9.663 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.193 9.291 -0.495 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -5.694 8.335 2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.328 7.596 0.630 1.00 0.00 H new ATOM 343 N ASN A 22 -2.575 8.469 2.489 1.00 0.00 N ATOM 344 CA ASN A 22 -1.725 9.311 3.336 1.00 0.00 C ATOM 345 C ASN A 22 -1.548 8.687 4.740 1.00 0.00 C ATOM 346 O ASN A 22 -1.046 9.339 5.656 1.00 0.00 O ATOM 347 CB ASN A 22 -2.343 10.720 3.458 1.00 0.00 C ATOM 348 CG ASN A 22 -1.459 11.707 4.229 1.00 0.00 C ATOM 349 OD1 ASN A 22 -0.497 12.245 3.684 1.00 0.00 O ATOM 350 ND2 ASN A 22 -1.782 11.951 5.502 1.00 0.00 N ATOM 0 H ASN A 22 -3.533 8.816 2.447 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.742 9.385 2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.530 11.115 2.459 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.309 10.643 3.956 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.223 12.602 6.054 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.587 11.487 5.922 1.00 0.00 H new ATOM 357 N ALA A 23 -1.943 7.406 4.884 1.00 0.00 N ATOM 358 CA ALA A 23 -1.528 6.491 5.956 1.00 0.00 C ATOM 359 C ALA A 23 -0.299 5.660 5.513 1.00 0.00 C ATOM 360 O ALA A 23 -0.005 4.608 6.081 1.00 0.00 O ATOM 361 CB ALA A 23 -2.701 5.579 6.350 1.00 0.00 C ATOM 0 H ALA A 23 -2.587 6.966 4.227 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.238 7.075 6.830 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.386 4.904 7.145 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.534 6.188 6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.017 4.997 5.484 1.00 0.00 H new ATOM 367 N ASP A 24 0.429 6.171 4.494 1.00 0.00 N ATOM 368 CA ASP A 24 1.751 5.702 4.043 1.00 0.00 C ATOM 369 C ASP A 24 2.805 5.683 5.179 1.00 0.00 C ATOM 370 O ASP A 24 3.850 5.046 5.046 1.00 0.00 O ATOM 371 CB ASP A 24 2.223 6.591 2.868 1.00 0.00 C ATOM 372 CG ASP A 24 2.539 8.031 3.286 1.00 0.00 C ATOM 373 OD1 ASP A 24 1.953 8.476 4.298 1.00 0.00 O ATOM 374 OD2 ASP A 24 3.366 8.664 2.593 1.00 0.00 O ATOM 0 H ASP A 24 0.091 6.958 3.941 1.00 0.00 H new ATOM 0 HA ASP A 24 1.648 4.668 3.715 1.00 0.00 H new ATOM 0 HB2 ASP A 24 3.112 6.147 2.420 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.451 6.604 2.099 1.00 0.00 H new ATOM 379 N GLY A 25 2.500 6.373 6.295 1.00 0.00 N ATOM 380 CA GLY A 25 3.346 6.504 7.488 1.00 0.00 C ATOM 381 C GLY A 25 2.668 5.923 8.747 1.00 0.00 C ATOM 382 O GLY A 25 3.322 5.746 9.777 1.00 0.00 O ATOM 0 H GLY A 25 1.617 6.875 6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.293 5.992 7.318 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.577 7.556 7.654 1.00 0.00 H new ATOM 386 N GLU A 26 1.353 5.644 8.668 1.00 0.00 N ATOM 387 CA GLU A 26 0.516 5.121 9.759 1.00 0.00 C ATOM 388 C GLU A 26 0.842 3.638 10.032 1.00 0.00 C ATOM 389 O GLU A 26 1.090 3.248 11.174 1.00 0.00 O ATOM 390 CB GLU A 26 -0.976 5.313 9.409 1.00 0.00 C ATOM 391 CG GLU A 26 -1.841 5.597 10.652 1.00 0.00 C ATOM 392 CD GLU A 26 -3.228 6.171 10.338 1.00 0.00 C ATOM 393 OE1 GLU A 26 -4.103 5.351 9.982 1.00 0.00 O ATOM 394 OE2 GLU A 26 -3.402 7.405 10.456 1.00 0.00 O ATOM 0 H GLU A 26 0.825 5.783 7.806 1.00 0.00 H new ATOM 0 HA GLU A 26 0.730 5.677 10.672 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.077 6.138 8.704 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.347 4.418 8.909 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.963 4.671 11.215 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.309 6.295 11.298 1.00 0.00 H new ATOM 401 N PHE A 27 0.858 2.812 8.960 1.00 0.00 N ATOM 402 CA PHE A 27 1.022 1.353 9.030 1.00 0.00 C ATOM 403 C PHE A 27 1.292 0.726 7.641 1.00 0.00 C ATOM 404 O PHE A 27 1.317 1.412 6.620 1.00 0.00 O ATOM 405 CB PHE A 27 -0.239 0.708 9.645 1.00 0.00 C ATOM 406 CG PHE A 27 -1.574 1.160 9.065 1.00 0.00 C ATOM 407 CD1 PHE A 27 -1.621 1.922 7.876 1.00 0.00 C ATOM 408 CD2 PHE A 27 -2.784 0.789 9.702 1.00 0.00 C ATOM 409 CE1 PHE A 27 -2.864 2.244 7.287 1.00 0.00 C ATOM 410 CE2 PHE A 27 -4.024 1.076 9.091 1.00 0.00 C ATOM 411 CZ PHE A 27 -4.066 1.837 7.904 1.00 0.00 C ATOM 0 H PHE A 27 0.755 3.155 8.005 1.00 0.00 H new ATOM 0 HA PHE A 27 1.890 1.157 9.660 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.163 -0.373 9.529 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.243 0.914 10.715 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.704 2.259 7.416 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -2.758 0.286 10.657 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.894 2.802 6.363 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.940 0.713 9.532 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.016 2.108 7.468 1.00 0.00 H new ATOM 421 N VAL A 28 1.459 -0.613 7.619 1.00 0.00 N ATOM 422 CA VAL A 28 1.327 -1.503 6.458 1.00 0.00 C ATOM 423 C VAL A 28 0.331 -2.633 6.795 1.00 0.00 C ATOM 424 O VAL A 28 -0.124 -2.737 7.941 1.00 0.00 O ATOM 425 CB VAL A 28 2.707 -2.075 6.025 1.00 0.00 C ATOM 426 CG1 VAL A 28 3.808 -0.996 6.080 1.00 0.00 C ATOM 427 CG2 VAL A 28 3.165 -3.275 6.877 1.00 0.00 C ATOM 0 H VAL A 28 1.704 -1.128 8.465 1.00 0.00 H new ATOM 0 HA VAL A 28 0.943 -0.932 5.613 1.00 0.00 H new ATOM 0 HB VAL A 28 2.561 -2.416 5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.759 -1.430 5.771 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.548 -0.177 5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.896 -0.617 7.098 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.134 -3.625 6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.250 -2.970 7.920 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.435 -4.081 6.793 1.00 0.00 H new ATOM 437 N PHE A 29 -0.026 -3.487 5.811 1.00 0.00 N ATOM 438 CA PHE A 29 -0.748 -4.750 6.037 1.00 0.00 C ATOM 439 C PHE A 29 -0.245 -5.877 5.102 1.00 0.00 C ATOM 440 O PHE A 29 0.375 -5.622 4.070 1.00 0.00 O ATOM 441 CB PHE A 29 -2.270 -4.552 5.868 1.00 0.00 C ATOM 442 CG PHE A 29 -2.784 -4.284 4.458 1.00 0.00 C ATOM 443 CD1 PHE A 29 -3.086 -5.362 3.594 1.00 0.00 C ATOM 444 CD2 PHE A 29 -3.002 -2.957 4.017 1.00 0.00 C ATOM 445 CE1 PHE A 29 -3.558 -5.114 2.287 1.00 0.00 C ATOM 446 CE2 PHE A 29 -3.454 -2.710 2.704 1.00 0.00 C ATOM 447 CZ PHE A 29 -3.759 -3.789 1.848 1.00 0.00 C ATOM 0 H PHE A 29 0.183 -3.313 4.828 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.546 -5.056 7.064 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.771 -5.443 6.247 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.575 -3.720 6.503 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.955 -6.378 3.935 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.822 -2.130 4.688 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.765 -5.940 1.623 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.567 -1.695 2.354 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.146 -3.601 0.857 1.00 0.00 H new ATOM 457 N ALA A 30 -0.500 -7.140 5.510 1.00 0.00 N ATOM 458 CA ALA A 30 0.157 -8.365 5.036 1.00 0.00 C ATOM 459 C ALA A 30 -0.873 -9.486 4.770 1.00 0.00 C ATOM 460 O ALA A 30 -1.543 -9.936 5.706 1.00 0.00 O ATOM 461 CB ALA A 30 1.201 -8.833 6.066 1.00 0.00 C ATOM 0 H ALA A 30 -1.209 -7.336 6.217 1.00 0.00 H new ATOM 0 HA ALA A 30 0.658 -8.141 4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.684 -9.742 5.707 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.951 -8.054 6.204 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.709 -9.035 7.017 1.00 0.00 H new ATOM 467 N VAL A 31 -0.991 -9.956 3.513 1.00 0.00 N ATOM 468 CA VAL A 31 -1.903 -11.028 3.087 1.00 0.00 C ATOM 469 C VAL A 31 -1.170 -12.387 3.100 1.00 0.00 C ATOM 470 O VAL A 31 -0.422 -12.701 2.173 1.00 0.00 O ATOM 471 CB VAL A 31 -2.479 -10.712 1.681 1.00 0.00 C ATOM 472 CG1 VAL A 31 -3.139 -11.945 1.036 1.00 0.00 C ATOM 473 CG2 VAL A 31 -3.525 -9.583 1.715 1.00 0.00 C ATOM 0 H VAL A 31 -0.434 -9.586 2.743 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.736 -11.088 3.787 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.621 -10.397 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.528 -11.677 0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.400 -12.739 0.930 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.957 -12.292 1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.897 -9.401 0.707 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.354 -9.874 2.360 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.066 -8.673 2.102 1.00 0.00 H new ATOM 483 N ARG A 32 -1.392 -13.195 4.156 1.00 0.00 N ATOM 484 CA ARG A 32 -0.756 -14.500 4.384 1.00 0.00 C ATOM 485 C ARG A 32 -0.862 -15.400 3.134 1.00 0.00 C ATOM 486 O ARG A 32 -0.024 -16.279 2.929 1.00 0.00 O ATOM 487 CB ARG A 32 -1.399 -15.171 5.615 1.00 0.00 C ATOM 488 CG ARG A 32 -0.441 -16.139 6.328 1.00 0.00 C ATOM 489 CD ARG A 32 -0.515 -15.991 7.854 1.00 0.00 C ATOM 490 NE ARG A 32 0.139 -17.125 8.526 1.00 0.00 N ATOM 491 CZ ARG A 32 1.441 -17.453 8.433 1.00 0.00 C ATOM 492 NH1 ARG A 32 2.288 -16.746 7.669 1.00 0.00 N ATOM 493 NH2 ARG A 32 1.904 -18.508 9.119 1.00 0.00 N ATOM 0 H ARG A 32 -2.044 -12.944 4.899 1.00 0.00 H new ATOM 0 HA ARG A 32 0.306 -14.350 4.577 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.721 -14.402 6.317 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.292 -15.713 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.686 -17.164 6.050 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.580 -15.953 5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.037 -15.059 8.156 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.557 -15.930 8.167 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.447 -17.716 9.116 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.949 -15.941 7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.271 -17.014 7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.271 -19.053 9.704 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.889 -18.765 9.056 1.00 0.00 H new ATOM 507 N THR A 33 -1.899 -15.178 2.303 1.00 0.00 N ATOM 508 CA THR A 33 -2.351 -16.082 1.236 1.00 0.00 C ATOM 509 C THR A 33 -1.501 -15.894 -0.039 1.00 0.00 C ATOM 510 O THR A 33 -1.210 -16.866 -0.739 1.00 0.00 O ATOM 511 CB THR A 33 -3.855 -15.847 0.950 1.00 0.00 C ATOM 512 OG1 THR A 33 -4.399 -16.946 0.243 1.00 0.00 O ATOM 513 CG2 THR A 33 -4.121 -14.576 0.126 1.00 0.00 C ATOM 0 H THR A 33 -2.464 -14.331 2.362 1.00 0.00 H new ATOM 0 HA THR A 33 -2.220 -17.113 1.566 1.00 0.00 H new ATOM 0 HB THR A 33 -4.329 -15.730 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.350 -16.785 0.070 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.193 -14.468 -0.040 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.748 -13.707 0.668 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.611 -14.651 -0.834 1.00 0.00 H new ATOM 521 N THR A 34 -1.089 -14.645 -0.328 1.00 0.00 N ATOM 522 CA THR A 34 -0.384 -14.236 -1.551 1.00 0.00 C ATOM 523 C THR A 34 1.134 -14.104 -1.297 1.00 0.00 C ATOM 524 O THR A 34 1.919 -14.081 -2.250 1.00 0.00 O ATOM 525 CB THR A 34 -0.980 -12.909 -2.084 1.00 0.00 C ATOM 526 OG1 THR A 34 -0.370 -12.554 -3.311 1.00 0.00 O ATOM 527 CG2 THR A 34 -0.803 -11.733 -1.109 1.00 0.00 C ATOM 0 H THR A 34 -1.246 -13.865 0.311 1.00 0.00 H new ATOM 0 HA THR A 34 -0.521 -15.007 -2.309 1.00 0.00 H new ATOM 0 HB THR A 34 -2.047 -13.091 -2.212 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.009 -12.054 -3.861 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.241 -10.833 -1.541 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.301 -11.963 -0.167 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.259 -11.568 -0.927 1.00 0.00 H new ATOM 535 N GLY A 35 1.549 -13.999 -0.021 1.00 0.00 N ATOM 536 CA GLY A 35 2.924 -13.697 0.407 1.00 0.00 C ATOM 537 C GLY A 35 3.348 -12.272 -0.005 1.00 0.00 C ATOM 538 O GLY A 35 4.446 -12.072 -0.526 1.00 0.00 O ATOM 0 H GLY A 35 0.913 -14.127 0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.000 -13.801 1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.610 -14.422 -0.032 1.00 0.00 H new ATOM 542 N ILE A 36 2.454 -11.284 0.219 1.00 0.00 N ATOM 543 CA ILE A 36 2.632 -9.863 -0.112 1.00 0.00 C ATOM 544 C ILE A 36 2.404 -8.994 1.145 1.00 0.00 C ATOM 545 O ILE A 36 1.731 -9.425 2.084 1.00 0.00 O ATOM 546 CB ILE A 36 1.664 -9.452 -1.257 1.00 0.00 C ATOM 547 CG1 ILE A 36 2.012 -10.132 -2.603 1.00 0.00 C ATOM 548 CG2 ILE A 36 1.649 -7.920 -1.437 1.00 0.00 C ATOM 549 CD1 ILE A 36 1.031 -9.799 -3.737 1.00 0.00 C ATOM 0 H ILE A 36 1.551 -11.469 0.655 1.00 0.00 H new ATOM 0 HA ILE A 36 3.653 -9.703 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 36 0.672 -9.795 -0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.016 -9.831 -2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.033 -11.212 -2.459 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.965 -7.655 -2.243 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.319 -7.448 -0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.652 -7.573 -1.684 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.340 -10.312 -4.648 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.029 -10.126 -3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.027 -8.723 -3.910 1.00 0.00 H new ATOM 561 N PHE A 37 2.945 -7.759 1.150 1.00 0.00 N ATOM 562 CA PHE A 37 2.568 -6.661 2.054 1.00 0.00 C ATOM 563 C PHE A 37 2.386 -5.339 1.271 1.00 0.00 C ATOM 564 O PHE A 37 3.136 -5.058 0.336 1.00 0.00 O ATOM 565 CB PHE A 37 3.629 -6.484 3.159 1.00 0.00 C ATOM 566 CG PHE A 37 4.980 -5.942 2.707 1.00 0.00 C ATOM 567 CD1 PHE A 37 5.134 -4.562 2.437 1.00 0.00 C ATOM 568 CD2 PHE A 37 6.090 -6.810 2.572 1.00 0.00 C ATOM 569 CE1 PHE A 37 6.395 -4.054 2.045 1.00 0.00 C ATOM 570 CE2 PHE A 37 7.335 -6.307 2.138 1.00 0.00 C ATOM 571 CZ PHE A 37 7.497 -4.925 1.909 1.00 0.00 C ATOM 0 H PHE A 37 3.684 -7.492 0.499 1.00 0.00 H new ATOM 0 HA PHE A 37 1.616 -6.918 2.519 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.226 -5.813 3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.789 -7.449 3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.289 -3.896 2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.984 -7.860 2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.514 -2.999 1.850 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.164 -6.981 1.981 1.00 0.00 H new ATOM 0 HZ PHE A 37 8.464 -4.533 1.630 1.00 0.00 H new ATOM 581 N CYS A 38 1.378 -4.536 1.670 1.00 0.00 N ATOM 582 CA CYS A 38 0.910 -3.310 1.014 1.00 0.00 C ATOM 583 C CYS A 38 1.039 -2.075 1.941 1.00 0.00 C ATOM 584 O CYS A 38 1.292 -2.200 3.139 1.00 0.00 O ATOM 585 CB CYS A 38 -0.563 -3.496 0.579 1.00 0.00 C ATOM 586 SG CYS A 38 -0.782 -4.824 -0.641 1.00 0.00 S ATOM 0 H CYS A 38 0.840 -4.744 2.511 1.00 0.00 H new ATOM 0 HA CYS A 38 1.538 -3.129 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.171 -3.714 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.933 -2.560 0.159 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.502 -4.373 -1.828 1.00 0.00 H new ATOM 591 N ARG A 39 0.806 -0.882 1.362 1.00 0.00 N ATOM 592 CA ARG A 39 0.415 0.363 2.038 1.00 0.00 C ATOM 593 C ARG A 39 -1.126 0.386 2.211 1.00 0.00 C ATOM 594 O ARG A 39 -1.809 -0.277 1.408 1.00 0.00 O ATOM 595 CB ARG A 39 0.888 1.556 1.177 1.00 0.00 C ATOM 596 CG ARG A 39 1.218 2.835 1.956 1.00 0.00 C ATOM 597 CD ARG A 39 1.805 3.946 1.079 1.00 0.00 C ATOM 598 NE ARG A 39 0.722 4.786 0.549 1.00 0.00 N ATOM 599 CZ ARG A 39 0.702 5.404 -0.645 1.00 0.00 C ATOM 600 NH1 ARG A 39 1.733 5.304 -1.500 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.372 6.132 -0.983 1.00 0.00 N ATOM 0 H ARG A 39 0.891 -0.757 0.353 1.00 0.00 H new ATOM 0 HA ARG A 39 0.874 0.429 3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.773 1.252 0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.113 1.785 0.446 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.312 3.203 2.437 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.926 2.596 2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.497 4.554 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.375 3.511 0.258 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.095 4.913 1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.552 4.751 -1.249 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.697 5.781 -2.401 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.158 6.211 -0.338 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.403 6.607 -1.885 1.00 0.00 H new ATOM 615 N PRO A 40 -1.726 1.084 3.200 1.00 0.00 N ATOM 616 CA PRO A 40 -3.181 1.119 3.434 1.00 0.00 C ATOM 617 C PRO A 40 -4.061 1.300 2.176 1.00 0.00 C ATOM 618 O PRO A 40 -5.252 0.974 2.208 1.00 0.00 O ATOM 619 CB PRO A 40 -3.416 2.260 4.445 1.00 0.00 C ATOM 620 CG PRO A 40 -2.101 3.036 4.479 1.00 0.00 C ATOM 621 CD PRO A 40 -1.073 1.943 4.180 1.00 0.00 C ATOM 0 HA PRO A 40 -3.492 0.143 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.243 2.898 4.134 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.669 1.868 5.430 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.078 3.831 3.734 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.929 3.503 5.449 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.149 2.365 3.784 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.810 1.389 5.081 1.00 0.00 H new ATOM 629 N SER A 41 -3.491 1.846 1.087 1.00 0.00 N ATOM 630 CA SER A 41 -4.201 2.462 -0.043 1.00 0.00 C ATOM 631 C SER A 41 -4.528 1.442 -1.154 1.00 0.00 C ATOM 632 O SER A 41 -4.682 1.847 -2.320 1.00 0.00 O ATOM 633 CB SER A 41 -3.370 3.635 -0.606 1.00 0.00 C ATOM 634 OG SER A 41 -2.133 3.828 0.051 1.00 0.00 O ATOM 0 H SER A 41 -2.478 1.870 0.967 1.00 0.00 H new ATOM 0 HA SER A 41 -5.154 2.839 0.329 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.184 3.460 -1.666 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.956 4.551 -0.532 1.00 0.00 H new ATOM 0 HG SER A 41 -1.401 3.574 -0.549 1.00 0.00 H new ATOM 640 N CYS A 42 -4.608 0.124 -0.858 1.00 0.00 N ATOM 641 CA CYS A 42 -4.530 -0.945 -1.875 1.00 0.00 C ATOM 642 C CYS A 42 -5.795 -0.941 -2.764 1.00 0.00 C ATOM 643 O CYS A 42 -6.865 -1.369 -2.329 1.00 0.00 O ATOM 644 CB CYS A 42 -4.304 -2.317 -1.208 1.00 0.00 C ATOM 645 SG CYS A 42 -3.737 -3.581 -2.399 1.00 0.00 S ATOM 0 H CYS A 42 -4.728 -0.226 0.093 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.673 -0.752 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.567 -2.214 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.232 -2.650 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.662 -4.154 -1.945 1.00 0.00 H new ATOM 650 N ARG A 43 -5.667 -0.433 -4.006 1.00 0.00 N ATOM 651 CA ARG A 43 -6.769 -0.022 -4.888 1.00 0.00 C ATOM 652 C ARG A 43 -7.525 -1.247 -5.446 1.00 0.00 C ATOM 653 O ARG A 43 -8.757 -1.299 -5.374 1.00 0.00 O ATOM 654 CB ARG A 43 -6.214 0.869 -6.021 1.00 0.00 C ATOM 655 CG ARG A 43 -5.968 0.096 -7.328 1.00 0.00 C ATOM 656 CD ARG A 43 -5.115 0.902 -8.318 1.00 0.00 C ATOM 657 NE ARG A 43 -5.748 0.948 -9.645 1.00 0.00 N ATOM 658 CZ ARG A 43 -5.695 1.978 -10.510 1.00 0.00 C ATOM 659 NH1 ARG A 43 -5.007 3.095 -10.228 1.00 0.00 N ATOM 660 NH2 ARG A 43 -6.344 1.889 -11.680 1.00 0.00 N ATOM 0 H ARG A 43 -4.753 -0.293 -4.437 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.491 0.556 -4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.914 1.682 -6.213 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.279 1.324 -5.693 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.470 -0.847 -7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.924 -0.150 -7.790 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.976 1.916 -7.942 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.125 0.454 -8.399 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.275 0.125 -9.936 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.509 3.177 -9.342 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.982 3.862 -10.900 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.872 1.046 -11.908 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.310 2.664 -12.342 1.00 0.00 H new ATOM 674 N ALA A 44 -6.796 -2.225 -6.018 1.00 0.00 N ATOM 675 CA ALA A 44 -7.340 -3.446 -6.632 1.00 0.00 C ATOM 676 C ALA A 44 -8.378 -4.119 -5.708 1.00 0.00 C ATOM 677 O ALA A 44 -8.310 -3.967 -4.486 1.00 0.00 O ATOM 678 CB ALA A 44 -6.195 -4.418 -6.959 1.00 0.00 C ATOM 0 H ALA A 44 -5.778 -2.183 -6.065 1.00 0.00 H new ATOM 0 HA ALA A 44 -7.849 -3.172 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.603 -5.321 -7.414 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.502 -3.943 -7.654 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -5.667 -4.680 -6.042 1.00 0.00 H new ATOM 684 N ARG A 45 -9.349 -4.850 -6.291 1.00 0.00 N ATOM 685 CA ARG A 45 -10.463 -5.499 -5.583 1.00 0.00 C ATOM 686 C ARG A 45 -9.948 -6.293 -4.361 1.00 0.00 C ATOM 687 O ARG A 45 -9.309 -7.334 -4.519 1.00 0.00 O ATOM 688 CB ARG A 45 -11.243 -6.400 -6.563 1.00 0.00 C ATOM 689 CG ARG A 45 -10.387 -7.534 -7.149 1.00 0.00 C ATOM 690 CD ARG A 45 -11.073 -8.209 -8.345 1.00 0.00 C ATOM 691 NE ARG A 45 -12.125 -9.134 -7.895 1.00 0.00 N ATOM 692 CZ ARG A 45 -13.429 -8.836 -7.741 1.00 0.00 C ATOM 693 NH1 ARG A 45 -13.900 -7.604 -7.990 1.00 0.00 N ATOM 694 NH2 ARG A 45 -14.277 -9.790 -7.330 1.00 0.00 N ATOM 0 H ARG A 45 -9.378 -5.008 -7.298 1.00 0.00 H new ATOM 0 HA ARG A 45 -11.143 -4.736 -5.204 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -12.102 -6.830 -6.047 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.633 -5.789 -7.377 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -9.422 -7.136 -7.461 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.190 -8.277 -6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -11.505 -7.450 -8.997 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.334 -8.752 -8.934 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.840 -10.089 -7.680 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -13.266 -6.869 -8.303 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.892 -7.403 -7.866 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.932 -10.730 -7.137 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.267 -9.575 -7.210 1.00 0.00 H new ATOM 708 N HIS A 46 -10.211 -5.775 -3.145 1.00 0.00 N ATOM 709 CA HIS A 46 -9.546 -6.136 -1.885 1.00 0.00 C ATOM 710 C HIS A 46 -9.501 -7.667 -1.672 1.00 0.00 C ATOM 711 O HIS A 46 -10.328 -8.395 -2.222 1.00 0.00 O ATOM 712 CB HIS A 46 -10.241 -5.427 -0.696 1.00 0.00 C ATOM 713 CG HIS A 46 -9.735 -4.028 -0.438 1.00 0.00 C ATOM 714 ND1 HIS A 46 -10.566 -3.047 0.109 1.00 0.00 N ATOM 715 CD2 HIS A 46 -8.491 -3.490 -0.644 1.00 0.00 C ATOM 716 CE1 HIS A 46 -9.790 -1.965 0.218 1.00 0.00 C ATOM 717 NE2 HIS A 46 -8.538 -2.179 -0.218 1.00 0.00 N ATOM 0 H HIS A 46 -10.927 -5.061 -3.012 1.00 0.00 H new ATOM 0 HA HIS A 46 -8.512 -5.796 -1.942 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -11.313 -5.386 -0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -10.100 -6.026 0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.634 -3.998 -1.062 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.133 -1.020 0.614 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.773 -1.505 -0.231 1.00 0.00 H new ATOM 725 N ALA A 47 -8.548 -8.136 -0.843 1.00 0.00 N ATOM 726 CA ALA A 47 -8.545 -9.454 -0.192 1.00 0.00 C ATOM 727 C ALA A 47 -8.919 -9.330 1.303 1.00 0.00 C ATOM 728 O ALA A 47 -8.342 -8.509 2.018 1.00 0.00 O ATOM 729 CB ALA A 47 -7.168 -10.116 -0.355 1.00 0.00 C ATOM 0 H ALA A 47 -7.727 -7.581 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.295 -10.082 -0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.174 -11.092 0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.947 -10.239 -1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.405 -9.487 0.104 1.00 0.00 H new ATOM 735 N LEU A 48 -9.906 -10.125 1.757 1.00 0.00 N ATOM 736 CA LEU A 48 -10.673 -9.915 2.994 1.00 0.00 C ATOM 737 C LEU A 48 -9.742 -9.594 4.186 1.00 0.00 C ATOM 738 O LEU A 48 -8.594 -10.037 4.226 1.00 0.00 O ATOM 739 CB LEU A 48 -11.513 -11.171 3.311 1.00 0.00 C ATOM 740 CG LEU A 48 -12.789 -11.351 2.460 1.00 0.00 C ATOM 741 CD1 LEU A 48 -13.584 -12.556 2.987 1.00 0.00 C ATOM 742 CD2 LEU A 48 -13.689 -10.105 2.491 1.00 0.00 C ATOM 0 H LEU A 48 -10.200 -10.961 1.252 1.00 0.00 H new ATOM 0 HA LEU A 48 -11.334 -9.062 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.883 -12.051 3.180 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -11.800 -11.139 4.362 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.477 -11.512 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.486 -12.687 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.970 -13.454 2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.860 -12.383 4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -14.573 -10.280 1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.993 -9.901 3.518 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -13.139 -9.249 2.099 1.00 0.00 H new ATOM 754 N ARG A 49 -10.252 -8.800 5.151 1.00 0.00 N ATOM 755 CA ARG A 49 -9.651 -8.511 6.460 1.00 0.00 C ATOM 756 C ARG A 49 -9.133 -9.797 7.142 1.00 0.00 C ATOM 757 O ARG A 49 -8.162 -9.752 7.898 1.00 0.00 O ATOM 758 CB ARG A 49 -10.691 -7.793 7.349 1.00 0.00 C ATOM 759 CG ARG A 49 -10.160 -7.489 8.758 1.00 0.00 C ATOM 760 CD ARG A 49 -10.423 -8.652 9.724 1.00 0.00 C ATOM 761 NE ARG A 49 -9.279 -8.852 10.626 1.00 0.00 N ATOM 762 CZ ARG A 49 -9.251 -9.667 11.697 1.00 0.00 C ATOM 763 NH1 ARG A 49 -10.290 -10.461 12.000 1.00 0.00 N ATOM 764 NH2 ARG A 49 -8.161 -9.687 12.477 1.00 0.00 N ATOM 0 H ARG A 49 -11.143 -8.320 5.026 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.789 -7.860 6.315 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.991 -6.861 6.870 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.584 -8.412 7.428 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.089 -7.291 8.709 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.634 -6.585 9.139 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.321 -8.449 10.308 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.610 -9.565 9.159 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.430 -8.325 10.422 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.124 -10.455 11.413 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.245 -11.070 12.817 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.365 -9.089 12.256 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.128 -10.300 13.291 1.00 0.00 H new ATOM 778 N GLU A 50 -9.810 -10.937 6.888 1.00 0.00 N ATOM 779 CA GLU A 50 -9.678 -12.197 7.622 1.00 0.00 C ATOM 780 C GLU A 50 -8.389 -12.950 7.252 1.00 0.00 C ATOM 781 O GLU A 50 -7.928 -13.817 7.996 1.00 0.00 O ATOM 782 CB GLU A 50 -10.915 -13.070 7.341 1.00 0.00 C ATOM 783 CG GLU A 50 -10.934 -14.326 8.220 1.00 0.00 C ATOM 784 CD GLU A 50 -11.621 -15.539 7.577 1.00 0.00 C ATOM 785 OE1 GLU A 50 -10.957 -16.167 6.722 1.00 0.00 O ATOM 786 OE2 GLU A 50 -12.784 -15.824 7.940 1.00 0.00 O ATOM 0 H GLU A 50 -10.491 -10.999 6.131 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.614 -11.971 8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.819 -12.488 7.519 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.924 -13.361 6.291 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.908 -14.595 8.470 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.440 -14.092 9.157 1.00 0.00 H new ATOM 793 N ASN A 51 -7.791 -12.601 6.092 1.00 0.00 N ATOM 794 CA ASN A 51 -6.515 -13.122 5.583 1.00 0.00 C ATOM 795 C ASN A 51 -5.364 -12.116 5.814 1.00 0.00 C ATOM 796 O ASN A 51 -4.195 -12.465 5.621 1.00 0.00 O ATOM 797 CB ASN A 51 -6.646 -13.436 4.078 1.00 0.00 C ATOM 798 CG ASN A 51 -7.654 -14.557 3.766 1.00 0.00 C ATOM 799 OD1 ASN A 51 -7.745 -15.554 4.476 1.00 0.00 O ATOM 800 ND2 ASN A 51 -8.426 -14.365 2.688 1.00 0.00 N ATOM 0 H ASN A 51 -8.208 -11.917 5.461 1.00 0.00 H new ATOM 0 HA ASN A 51 -6.277 -14.035 6.129 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -6.948 -12.531 3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -5.668 -13.720 3.688 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -9.124 -15.063 2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.316 -13.521 2.126 1.00 0.00 H new ATOM 807 N VAL A 52 -5.685 -10.871 6.214 1.00 0.00 N ATOM 808 CA VAL A 52 -4.776 -9.714 6.260 1.00 0.00 C ATOM 809 C VAL A 52 -4.488 -9.321 7.725 1.00 0.00 C ATOM 810 O VAL A 52 -5.378 -9.390 8.574 1.00 0.00 O ATOM 811 CB VAL A 52 -5.389 -8.529 5.468 1.00 0.00 C ATOM 812 CG1 VAL A 52 -5.766 -7.353 6.389 1.00 0.00 C ATOM 813 CG2 VAL A 52 -4.438 -7.990 4.385 1.00 0.00 C ATOM 0 H VAL A 52 -6.627 -10.636 6.527 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.828 -9.981 5.793 1.00 0.00 H new ATOM 0 HB VAL A 52 -6.284 -8.936 4.997 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -6.191 -6.546 5.793 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -6.499 -7.687 7.124 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.875 -6.993 6.903 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.916 -7.162 3.861 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.516 -7.641 4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.207 -8.784 3.675 1.00 0.00 H new ATOM 823 N SER A 53 -3.243 -8.894 8.012 1.00 0.00 N ATOM 824 CA SER A 53 -2.786 -8.379 9.309 1.00 0.00 C ATOM 825 C SER A 53 -1.861 -7.150 9.147 1.00 0.00 C ATOM 826 O SER A 53 -1.288 -6.946 8.078 1.00 0.00 O ATOM 827 CB SER A 53 -2.068 -9.494 10.092 1.00 0.00 C ATOM 828 OG SER A 53 -0.675 -9.488 9.838 1.00 0.00 O ATOM 0 H SER A 53 -2.500 -8.901 7.314 1.00 0.00 H new ATOM 0 HA SER A 53 -3.663 -8.053 9.868 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.245 -9.363 11.160 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.486 -10.462 9.816 1.00 0.00 H new ATOM 0 HG SER A 53 -0.246 -10.205 10.350 1.00 0.00 H new ATOM 834 N PHE A 54 -1.751 -6.337 10.220 1.00 0.00 N ATOM 835 CA PHE A 54 -1.261 -4.951 10.198 1.00 0.00 C ATOM 836 C PHE A 54 0.053 -4.781 10.998 1.00 0.00 C ATOM 837 O PHE A 54 0.191 -5.276 12.117 1.00 0.00 O ATOM 838 CB PHE A 54 -2.342 -4.005 10.762 1.00 0.00 C ATOM 839 CG PHE A 54 -3.707 -4.118 10.095 1.00 0.00 C ATOM 840 CD1 PHE A 54 -3.924 -3.542 8.823 1.00 0.00 C ATOM 841 CD2 PHE A 54 -4.754 -4.831 10.726 1.00 0.00 C ATOM 842 CE1 PHE A 54 -5.144 -3.759 8.145 1.00 0.00 C ATOM 843 CE2 PHE A 54 -5.962 -5.072 10.039 1.00 0.00 C ATOM 844 CZ PHE A 54 -6.160 -4.527 8.752 1.00 0.00 C ATOM 0 H PHE A 54 -2.012 -6.644 11.157 1.00 0.00 H new ATOM 0 HA PHE A 54 -1.047 -4.697 9.160 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -2.457 -4.204 11.828 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.991 -2.978 10.665 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.155 -2.935 8.368 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -4.628 -5.192 11.736 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.299 -3.337 7.163 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -6.734 -5.672 10.497 1.00 0.00 H new ATOM 0 HZ PHE A 54 -7.091 -4.698 8.231 1.00 0.00 H new ATOM 854 N TYR A 55 1.032 -4.078 10.398 1.00 0.00 N ATOM 855 CA TYR A 55 2.322 -3.643 10.945 1.00 0.00 C ATOM 856 C TYR A 55 2.389 -2.106 11.131 1.00 0.00 C ATOM 857 O TYR A 55 1.457 -1.374 10.803 1.00 0.00 O ATOM 858 CB TYR A 55 3.461 -4.068 9.986 1.00 0.00 C ATOM 859 CG TYR A 55 3.399 -5.516 9.522 1.00 0.00 C ATOM 860 CD1 TYR A 55 3.861 -6.540 10.389 1.00 0.00 C ATOM 861 CD2 TYR A 55 2.868 -5.861 8.260 1.00 0.00 C ATOM 862 CE1 TYR A 55 3.831 -7.888 9.974 1.00 0.00 C ATOM 863 CE2 TYR A 55 2.843 -7.209 7.844 1.00 0.00 C ATOM 864 CZ TYR A 55 3.324 -8.224 8.701 1.00 0.00 C ATOM 865 OH TYR A 55 3.301 -9.531 8.303 1.00 0.00 O ATOM 0 H TYR A 55 0.926 -3.775 9.430 1.00 0.00 H new ATOM 0 HA TYR A 55 2.434 -4.114 11.921 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.440 -3.420 9.110 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.417 -3.901 10.483 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.237 -6.287 11.369 1.00 0.00 H new ATOM 0 HD2 TYR A 55 2.480 -5.090 7.611 1.00 0.00 H new ATOM 0 HE1 TYR A 55 4.196 -8.663 10.631 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.456 -7.465 6.869 1.00 0.00 H new ATOM 0 HH TYR A 55 2.374 -9.847 8.273 1.00 0.00 H new ATOM 875 N ALA A 56 3.555 -1.638 11.639 1.00 0.00 N ATOM 876 CA ALA A 56 4.001 -0.240 11.641 1.00 0.00 C ATOM 877 C ALA A 56 4.573 0.172 10.267 1.00 0.00 C ATOM 878 O ALA A 56 4.324 1.290 9.806 1.00 0.00 O ATOM 879 CB ALA A 56 5.051 -0.031 12.745 1.00 0.00 C ATOM 0 H ALA A 56 4.235 -2.260 12.076 1.00 0.00 H new ATOM 0 HA ALA A 56 3.137 0.394 11.841 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.379 1.008 12.743 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.613 -0.271 13.714 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.906 -0.682 12.562 1.00 0.00 H new ATOM 885 N ASN A 57 5.353 -0.714 9.617 1.00 0.00 N ATOM 886 CA ASN A 57 6.065 -0.453 8.357 1.00 0.00 C ATOM 887 C ASN A 57 6.416 -1.765 7.620 1.00 0.00 C ATOM 888 O ASN A 57 6.147 -2.858 8.120 1.00 0.00 O ATOM 889 CB ASN A 57 7.354 0.347 8.642 1.00 0.00 C ATOM 890 CG ASN A 57 8.360 -0.415 9.513 1.00 0.00 C ATOM 891 OD1 ASN A 57 9.192 -1.163 9.002 1.00 0.00 O ATOM 892 ND2 ASN A 57 8.294 -0.225 10.833 1.00 0.00 N ATOM 0 H ASN A 57 5.508 -1.659 9.968 1.00 0.00 H new ATOM 0 HA ASN A 57 5.405 0.127 7.712 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.828 0.608 7.696 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.091 1.282 9.136 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.946 -0.708 11.451 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.591 0.403 11.223 1.00 0.00 H new ATOM 899 N ALA A 58 7.036 -1.639 6.427 1.00 0.00 N ATOM 900 CA ALA A 58 7.279 -2.719 5.462 1.00 0.00 C ATOM 901 C ALA A 58 8.565 -3.506 5.801 1.00 0.00 C ATOM 902 O ALA A 58 8.823 -4.551 5.202 1.00 0.00 O ATOM 903 CB ALA A 58 7.365 -2.137 4.041 1.00 0.00 C ATOM 0 H ALA A 58 7.394 -0.741 6.102 1.00 0.00 H new ATOM 0 HA ALA A 58 6.444 -3.418 5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.545 -2.942 3.328 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.428 -1.638 3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.183 -1.418 3.991 1.00 0.00 H new ATOM 909 N SER A 59 9.352 -3.012 6.776 1.00 0.00 N ATOM 910 CA SER A 59 10.454 -3.726 7.440 1.00 0.00 C ATOM 911 C SER A 59 9.936 -4.819 8.399 1.00 0.00 C ATOM 912 O SER A 59 10.513 -5.906 8.470 1.00 0.00 O ATOM 913 CB SER A 59 11.366 -2.727 8.179 1.00 0.00 C ATOM 914 OG SER A 59 12.653 -3.265 8.411 1.00 0.00 O ATOM 0 H SER A 59 9.230 -2.065 7.136 1.00 0.00 H new ATOM 0 HA SER A 59 11.038 -4.230 6.670 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.454 -1.813 7.592 1.00 0.00 H new ATOM 0 HB3 SER A 59 10.910 -2.453 9.130 1.00 0.00 H new ATOM 0 HG SER A 59 13.204 -2.604 8.880 1.00 0.00 H new ATOM 920 N GLU A 60 8.837 -4.532 9.120 1.00 0.00 N ATOM 921 CA GLU A 60 8.028 -5.495 9.890 1.00 0.00 C ATOM 922 C GLU A 60 7.392 -6.531 8.936 1.00 0.00 C ATOM 923 O GLU A 60 7.348 -7.727 9.224 1.00 0.00 O ATOM 924 CB GLU A 60 6.949 -4.750 10.705 1.00 0.00 C ATOM 925 CG GLU A 60 7.077 -4.999 12.220 1.00 0.00 C ATOM 926 CD GLU A 60 8.045 -4.046 12.933 1.00 0.00 C ATOM 927 OE1 GLU A 60 7.589 -2.927 13.254 1.00 0.00 O ATOM 928 OE2 GLU A 60 9.215 -4.436 13.145 1.00 0.00 O ATOM 0 H GLU A 60 8.473 -3.582 9.185 1.00 0.00 H new ATOM 0 HA GLU A 60 8.671 -6.028 10.590 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.024 -3.680 10.508 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.962 -5.068 10.370 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.092 -4.907 12.677 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.409 -6.025 12.382 1.00 0.00 H new ATOM 935 N ALA A 61 6.916 -6.040 7.766 1.00 0.00 N ATOM 936 CA ALA A 61 6.347 -6.833 6.670 1.00 0.00 C ATOM 937 C ALA A 61 7.441 -7.664 5.961 1.00 0.00 C ATOM 938 O ALA A 61 7.184 -8.787 5.525 1.00 0.00 O ATOM 939 CB ALA A 61 5.636 -5.907 5.669 1.00 0.00 C ATOM 0 H ALA A 61 6.922 -5.041 7.561 1.00 0.00 H new ATOM 0 HA ALA A 61 5.619 -7.529 7.087 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.216 -6.502 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.835 -5.369 6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.352 -5.193 5.262 1.00 0.00 H new ATOM 945 N LEU A 62 8.664 -7.109 5.873 1.00 0.00 N ATOM 946 CA LEU A 62 9.915 -7.804 5.522 1.00 0.00 C ATOM 947 C LEU A 62 10.288 -8.830 6.615 1.00 0.00 C ATOM 948 O LEU A 62 10.765 -9.925 6.317 1.00 0.00 O ATOM 949 CB LEU A 62 11.054 -6.777 5.351 1.00 0.00 C ATOM 950 CG LEU A 62 11.556 -6.558 3.907 1.00 0.00 C ATOM 951 CD1 LEU A 62 12.607 -5.436 3.902 1.00 0.00 C ATOM 952 CD2 LEU A 62 12.179 -7.827 3.303 1.00 0.00 C ATOM 0 H LEU A 62 8.813 -6.116 6.053 1.00 0.00 H new ATOM 0 HA LEU A 62 9.768 -8.336 4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.715 -5.819 5.746 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.898 -7.094 5.964 1.00 0.00 H new ATOM 0 HG LEU A 62 10.693 -6.290 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 62 12.965 -5.277 2.885 1.00 0.00 H new ATOM 0 HD12 LEU A 62 12.159 -4.516 4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 62 13.444 -5.718 4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 62 12.516 -7.619 2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 62 13.029 -8.140 3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 62 11.435 -8.623 3.283 1.00 0.00 H new ATOM 964 N ALA A 63 10.073 -8.446 7.893 1.00 0.00 N ATOM 965 CA ALA A 63 10.274 -9.269 9.092 1.00 0.00 C ATOM 966 C ALA A 63 9.372 -10.522 9.072 1.00 0.00 C ATOM 967 O ALA A 63 9.697 -11.532 9.699 1.00 0.00 O ATOM 968 CB ALA A 63 10.002 -8.433 10.354 1.00 0.00 C ATOM 0 H ALA A 63 9.739 -7.509 8.120 1.00 0.00 H new ATOM 0 HA ALA A 63 11.310 -9.607 9.103 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.153 -9.051 11.239 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.685 -7.584 10.383 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.974 -8.071 10.336 1.00 0.00 H new ATOM 974 N ALA A 64 8.230 -10.445 8.362 1.00 0.00 N ATOM 975 CA ALA A 64 7.333 -11.572 8.062 1.00 0.00 C ATOM 976 C ALA A 64 7.853 -12.414 6.876 1.00 0.00 C ATOM 977 O ALA A 64 7.432 -13.557 6.691 1.00 0.00 O ATOM 978 CB ALA A 64 5.919 -11.045 7.768 1.00 0.00 C ATOM 0 H ALA A 64 7.897 -9.565 7.969 1.00 0.00 H new ATOM 0 HA ALA A 64 7.302 -12.224 8.935 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.257 -11.882 7.546 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.543 -10.506 8.638 1.00 0.00 H new ATOM 0 HB3 ALA A 64 5.952 -10.372 6.911 1.00 0.00 H new ATOM 984 N GLY A 65 8.786 -11.845 6.088 1.00 0.00 N ATOM 985 CA GLY A 65 9.342 -12.426 4.859 1.00 0.00 C ATOM 986 C GLY A 65 8.345 -12.357 3.683 1.00 0.00 C ATOM 987 O GLY A 65 8.162 -13.342 2.965 1.00 0.00 O ATOM 0 H GLY A 65 9.186 -10.932 6.302 1.00 0.00 H new ATOM 0 HA2 GLY A 65 10.257 -11.898 4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 65 9.616 -13.465 5.041 1.00 0.00 H new ATOM 991 N PHE A 66 7.694 -11.192 3.494 1.00 0.00 N ATOM 992 CA PHE A 66 6.713 -10.923 2.434 1.00 0.00 C ATOM 993 C PHE A 66 7.319 -10.021 1.337 1.00 0.00 C ATOM 994 O PHE A 66 8.384 -9.434 1.533 1.00 0.00 O ATOM 995 CB PHE A 66 5.454 -10.260 3.029 1.00 0.00 C ATOM 996 CG PHE A 66 4.604 -11.152 3.925 1.00 0.00 C ATOM 997 CD1 PHE A 66 5.074 -12.427 4.313 1.00 0.00 C ATOM 998 CD2 PHE A 66 3.341 -10.704 4.381 1.00 0.00 C ATOM 999 CE1 PHE A 66 4.268 -13.266 5.113 1.00 0.00 C ATOM 1000 CE2 PHE A 66 2.569 -11.515 5.240 1.00 0.00 C ATOM 1001 CZ PHE A 66 3.027 -12.802 5.596 1.00 0.00 C ATOM 0 H PHE A 66 7.845 -10.386 4.100 1.00 0.00 H new ATOM 0 HA PHE A 66 6.434 -11.874 1.980 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.762 -9.386 3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 66 4.832 -9.900 2.209 1.00 0.00 H new ATOM 0 HD1 PHE A 66 6.051 -12.760 3.997 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.967 -9.739 4.071 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.602 -14.264 5.355 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.628 -11.151 5.625 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.428 -13.431 6.238 1.00 0.00 H new ATOM 1011 N ARG A 67 6.628 -9.908 0.185 1.00 0.00 N ATOM 1012 CA ARG A 67 7.114 -9.273 -1.048 1.00 0.00 C ATOM 1013 C ARG A 67 6.278 -8.017 -1.403 1.00 0.00 C ATOM 1014 O ARG A 67 5.054 -8.055 -1.263 1.00 0.00 O ATOM 1015 CB ARG A 67 7.064 -10.301 -2.202 1.00 0.00 C ATOM 1016 CG ARG A 67 8.299 -10.221 -3.103 1.00 0.00 C ATOM 1017 CD ARG A 67 7.990 -9.854 -4.559 1.00 0.00 C ATOM 1018 NE ARG A 67 7.217 -10.938 -5.184 1.00 0.00 N ATOM 1019 CZ ARG A 67 7.710 -11.965 -5.895 1.00 0.00 C ATOM 1020 NH1 ARG A 67 9.029 -12.103 -6.101 1.00 0.00 N ATOM 1021 NH2 ARG A 67 6.859 -12.867 -6.404 1.00 0.00 N ATOM 0 H ARG A 67 5.680 -10.272 0.088 1.00 0.00 H new ATOM 0 HA ARG A 67 8.142 -8.946 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.983 -11.306 -1.788 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.169 -10.130 -2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 67 8.988 -9.483 -2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 67 8.813 -11.182 -3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 67 7.427 -8.922 -4.599 1.00 0.00 H new ATOM 0 HD3 ARG A 67 8.917 -9.690 -5.109 1.00 0.00 H new ATOM 0 HE ARG A 67 6.204 -10.907 -5.065 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.680 -11.420 -5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 67 9.381 -12.891 -6.644 1.00 0.00 H new ATOM 0 HH21 ARG A 67 5.856 -12.766 -6.248 1.00 0.00 H new ATOM 0 HH22 ARG A 67 7.214 -13.654 -6.947 1.00 0.00 H new ATOM 1035 N PRO A 68 6.904 -6.890 -1.822 1.00 0.00 N ATOM 1036 CA PRO A 68 6.239 -5.598 -2.064 1.00 0.00 C ATOM 1037 C PRO A 68 5.190 -5.600 -3.198 1.00 0.00 C ATOM 1038 O PRO A 68 5.541 -5.786 -4.365 1.00 0.00 O ATOM 1039 CB PRO A 68 7.374 -4.595 -2.349 1.00 0.00 C ATOM 1040 CG PRO A 68 8.506 -5.478 -2.887 1.00 0.00 C ATOM 1041 CD PRO A 68 8.339 -6.737 -2.048 1.00 0.00 C ATOM 0 HA PRO A 68 5.648 -5.334 -1.187 1.00 0.00 H new ATOM 0 HB2 PRO A 68 7.071 -3.843 -3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 68 7.675 -4.062 -1.447 1.00 0.00 H new ATOM 0 HG2 PRO A 68 8.397 -5.679 -3.953 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.485 -5.019 -2.747 1.00 0.00 H new ATOM 0 HD2 PRO A 68 8.746 -7.606 -2.565 1.00 0.00 H new ATOM 0 HD3 PRO A 68 8.875 -6.649 -1.103 1.00 0.00 H new ATOM 1049 N CYS A 69 3.904 -5.407 -2.851 1.00 0.00 N ATOM 1050 CA CYS A 69 2.760 -5.281 -3.768 1.00 0.00 C ATOM 1051 C CYS A 69 3.069 -4.274 -4.897 1.00 0.00 C ATOM 1052 O CYS A 69 3.718 -3.254 -4.656 1.00 0.00 O ATOM 1053 CB CYS A 69 1.512 -4.889 -2.946 1.00 0.00 C ATOM 1054 SG CYS A 69 0.031 -4.566 -3.967 1.00 0.00 S ATOM 0 H CYS A 69 3.622 -5.331 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 69 2.563 -6.233 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.288 -5.688 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.739 -3.999 -2.359 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.398 -3.360 -3.740 1.00 0.00 H new ATOM 1059 N LYS A 70 2.622 -4.571 -6.132 1.00 0.00 N ATOM 1060 CA LYS A 70 3.062 -3.936 -7.383 1.00 0.00 C ATOM 1061 C LYS A 70 2.556 -2.479 -7.484 1.00 0.00 C ATOM 1062 O LYS A 70 2.902 -1.779 -8.442 1.00 0.00 O ATOM 1063 CB LYS A 70 2.582 -4.782 -8.584 1.00 0.00 C ATOM 1064 CG LYS A 70 3.122 -4.263 -9.927 1.00 0.00 C ATOM 1065 CD LYS A 70 2.799 -5.206 -11.095 1.00 0.00 C ATOM 1066 CE LYS A 70 3.069 -6.660 -10.682 1.00 0.00 C ATOM 1067 NZ LYS A 70 3.153 -7.558 -11.847 1.00 0.00 N ATOM 0 H LYS A 70 1.915 -5.290 -6.289 1.00 0.00 H new ATOM 0 HA LYS A 70 4.151 -3.893 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 70 2.898 -5.816 -8.445 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.492 -4.783 -8.611 1.00 0.00 H new ATOM 0 HG2 LYS A 70 2.697 -3.280 -10.130 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.202 -4.135 -9.856 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.756 -5.090 -11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 70 3.406 -4.946 -11.962 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.000 -6.710 -10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 70 2.275 -7.002 -10.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 3.336 -8.529 -11.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 2.255 -7.531 -12.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 3.927 -7.248 -12.469 1.00 0.00 H new ATOM 1081 N ARG A 71 1.731 -2.024 -6.524 1.00 0.00 N ATOM 1082 CA ARG A 71 0.919 -0.797 -6.564 1.00 0.00 C ATOM 1083 C ARG A 71 1.200 0.098 -5.337 1.00 0.00 C ATOM 1084 O ARG A 71 1.311 1.318 -5.463 1.00 0.00 O ATOM 1085 CB ARG A 71 -0.571 -1.198 -6.636 1.00 0.00 C ATOM 1086 CG ARG A 71 -1.375 -0.396 -7.668 1.00 0.00 C ATOM 1087 CD ARG A 71 -2.346 -1.296 -8.448 1.00 0.00 C ATOM 1088 NE ARG A 71 -2.404 -0.907 -9.865 1.00 0.00 N ATOM 1089 CZ ARG A 71 -2.955 -1.631 -10.857 1.00 0.00 C ATOM 1090 NH1 ARG A 71 -3.450 -2.859 -10.635 1.00 0.00 N ATOM 1091 NH2 ARG A 71 -3.014 -1.114 -12.093 1.00 0.00 N ATOM 0 H ARG A 71 1.607 -2.533 -5.649 1.00 0.00 H new ATOM 0 HA ARG A 71 1.182 -0.213 -7.446 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.642 -2.259 -6.878 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.022 -1.064 -5.653 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -1.934 0.392 -7.163 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -0.692 0.093 -8.363 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -2.029 -2.336 -8.366 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -3.341 -1.230 -8.008 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.990 -0.010 -10.118 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -3.413 -3.262 -9.699 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -3.863 -3.389 -11.403 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.643 -0.181 -12.274 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.429 -1.654 -12.852 1.00 0.00 H new ATOM 1105 N CYS A 72 1.288 -0.520 -4.141 1.00 0.00 N ATOM 1106 CA CYS A 72 1.194 0.118 -2.819 1.00 0.00 C ATOM 1107 C CYS A 72 2.589 0.296 -2.184 1.00 0.00 C ATOM 1108 O CYS A 72 2.925 1.386 -1.718 1.00 0.00 O ATOM 1109 CB CYS A 72 0.247 -0.719 -1.930 1.00 0.00 C ATOM 1110 SG CYS A 72 -1.077 -1.472 -2.924 1.00 0.00 S ATOM 0 H CYS A 72 1.434 -1.527 -4.072 1.00 0.00 H new ATOM 0 HA CYS A 72 0.780 1.121 -2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 72 0.814 -1.499 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -0.188 -0.085 -1.157 1.00 0.00 H new ATOM 0 HG CYS A 72 -1.824 -2.213 -2.161 1.00 0.00 H new ATOM 1115 N GLN A 73 3.411 -0.771 -2.194 1.00 0.00 N ATOM 1116 CA GLN A 73 4.866 -0.726 -1.993 1.00 0.00 C ATOM 1117 C GLN A 73 5.558 -0.071 -3.216 1.00 0.00 C ATOM 1118 O GLN A 73 5.049 -0.205 -4.331 1.00 0.00 O ATOM 1119 CB GLN A 73 5.355 -2.174 -1.781 1.00 0.00 C ATOM 1120 CG GLN A 73 6.261 -2.359 -0.549 1.00 0.00 C ATOM 1121 CD GLN A 73 5.843 -1.548 0.687 1.00 0.00 C ATOM 1122 OE1 GLN A 73 4.696 -1.859 1.303 1.00 0.00 O flip ATOM 1123 NE2 GLN A 73 6.561 -0.633 1.082 1.00 0.00 N flip ATOM 0 H GLN A 73 3.065 -1.718 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 73 5.117 -0.122 -1.121 1.00 0.00 H new ATOM 0 HB2 GLN A 73 4.488 -2.828 -1.683 1.00 0.00 H new ATOM 0 HB3 GLN A 73 5.898 -2.496 -2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.278 -3.416 -0.284 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.280 -2.082 -0.820 1.00 0.00 H new ATOM 0 HE21 GLN A 73 7.430 -0.419 0.592 1.00 0.00 H new ATOM 0 HE22 GLN A 73 6.288 -0.087 1.900 1.00 0.00 H new